# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_farnesol@MMF
_database_code_depnum_ccdc_archive 'CCDC 2076035'
loop_
_audit_author_name
_audit_author_address
'Shohei Tashiro'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C42 H42 Cl6 N6 Pd3, 0.5(C4.39 H5.89 O0.73), 1.14(O), 0.29(C15 H25 O)'
_chemical_formula_sum            'C48.56 H52.22 Cl6 N6 O1.79 Pd3'
_chemical_formula_weight         1280.48
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     '71 4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.5907(2)
_cell_length_b                   52.0744(8)
_cell_length_c                   14.2304(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.7300(10)
_cell_angle_gamma                90
_cell_volume                     14510.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20445
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.6320
_cell_measurement_theta_min      3.3740
_shelx_estimated_absorpt_T_max   0.570
_shelx_estimated_absorpt_T_min   0.378
_exptl_absorpt_coefficient_mu    8.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)

Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5119
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.077
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            75019
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.686
_diffrn_reflns_theta_min         3.395
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  88.00   0.50    2.07    --    0.00  77.00 120.00   74
  2  ω    -26.00  46.00   0.50    2.07    --    0.00  77.00 120.00  144
  3  ω      3.00 108.00   0.50    8.63    --   92.10 -45.00  90.00  210
  4  ω      3.00  40.00   0.50    8.63    --   92.10 -82.00-150.00   74
  5  ω     49.00 104.00   0.50    8.63    --   92.10 -82.00-150.00  110
  6  ω      3.00  53.00   0.50    8.63    --   92.10 -82.00   0.00  100
  7  ω      3.00 122.00   0.50    8.63    --   92.10 -82.00 -90.00  238
  8  ω     60.00 121.00   0.50    8.63    --   92.10 -82.00   0.00  122
  9  ω     81.00 168.00   0.50    8.63    --   92.10  30.00  60.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0012165000
_diffrn_orient_matrix_UB_12      -0.0295847000
_diffrn_orient_matrix_UB_13      -0.0022924000
_diffrn_orient_matrix_UB_21      -0.0477530000
_diffrn_orient_matrix_UB_22      0.0002332000
_diffrn_orient_matrix_UB_23      -0.0879255000
_diffrn_orient_matrix_UB_31      0.0625502000
_diffrn_orient_matrix_UB_32      0.0007889000
_diffrn_orient_matrix_UB_33      -0.0630636000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18564
_reflns_number_total             27949
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.850
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         27949
_refine_ls_number_restraints     448
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1375P)²+73.6473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2380
_refine_ls_wR_factor_ref         0.2636
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16G-C17G
 1.54 with sigma of 0.02
 C17G-C18G
 1.34 with sigma of 0.02
 C18G-C20G
 1.54 with sigma of 0.02
 C20G-C21G
 1.54 with sigma of 0.02
 C17G-C20G
 2.5 with sigma of 0.02
 C18G-C19G
 1.54 with sigma of 0.02
 C17G-C19G
 2.5 with sigma of 0.02
 O1G-C1G
 1.38 with sigma of 0.02
 C1G-C2G
 1.56 with sigma of 0.02
 C2G-C3G
 1.34 with sigma of 0.02
 C3G-C5G
 1.56 with sigma of 0.02
 C5G-C6G
 1.56 with sigma of 0.02
 C6G-C7G
 1.56 with sigma of 0.02
 C8G-C10G
 1.56 with sigma of 0.02
 C10G-C11G
 1.56 with sigma of 0.02
 C7G-C8G
 1.34 with sigma of 0.02
 C6G-C8G
 2.5 with sigma of 0.02
 C8G-C11G
 2.5 with sigma of 0.02
 C7G-C10G
 2.5 with sigma of 0.02
 C12G-C10G
 2.5 with sigma of 0.02
 C11G-C12G
 1.56 with sigma of 0.02
 C12G-C13G
 1.34 with sigma of 0.02
 C11G-C13G
 2.5 with sigma of 0.02
 C3G-C4G
 1.56 with sigma of 0.02
 C8G-C9G
 1.56 with sigma of 0.02
 C7G-C9G
 2.5 with sigma of 0.02
 C13G-C14G
 1.56 with sigma of 0.02
 C12G-C14G
 2.5 with sigma of 0.02
 C15G-C12G
 2.5 with sigma of 0.02
 C13G-C15G
 1.56 with sigma of 0.02
 Pd4-C43
 2.9 with sigma of 0.02
 Pd4-C48
 2.9 with sigma of 0.02
3. Restrained planarity
 C16G, C18G, C17G, C19G, C20G
 with sigma of 0.1
 C14G, C12G, C13G, C11G
 with sigma of 0.1
 C11G, C12G, C13G, C14G, C15G
 with sigma of 0.1
4. Rigid bond restraints
 C57, N9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2G, O2W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N10 \\sim C62: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N9 \\sim C57 \\sim C62 \\sim N10 \\sim C58 \\sim C59 \\sim C60 \\sim C61:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
N9 \\sim C57: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C56 \\sim C53: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C17G \\sim C18G: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C20G \\sim C21G: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C21G: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C18G \\sim C19G: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O2W \\sim O2G: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O1G \\sim C1G \\sim C2G: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C1G \\sim C2G \\sim C3G \\sim C4G: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C3G \\sim C5G \\sim C6G \\sim C7G \\sim C8G \\sim C10G \\sim C9G: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C8G \\sim C10G \\sim C9G \\sim C11G \\sim C12G \\sim C15G \\sim C14G \\sim C6G
\\sim C5G \\sim C4G \\sim C3G: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C11G \\sim C12G \\sim C14G \\sim C13G \\sim C15G: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C48 \\sim C43: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(O2W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O2W) \\sim Ueq, Uanis(O2G) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Pd2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C43) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
6. Rigid body (RIGU) restrains
 N9, C57, C62, N10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pd1, N1, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18G, O2G, C16G, C17G, C19G, C20G, C21G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pd2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2W, O2G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pd2, N3, N4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1G, C1G, C2G, C3G, C5G, C4G, C6G, C7G, C8G, C10G, C9G, C11G, C12G, C13G,
 C14G, C15G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48, C43, C44, C45, C46, C47, N8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
7. Others
 Sof(O2W)=1-FVAR(1)
 Sof(O2G)=Sof(C16G)=Sof(H16A)=Sof(H16B)=Sof(C17G)=Sof(H17G)=Sof(C20G)=
 Sof(H20A)=Sof(H20B)=Sof(C18G)=Sof(C21G)=FVAR(1)
 Sof(O1G)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C5G)=Sof(H5GA)=Sof(H5GB)=Sof(C2G)=
 Sof(H2G)=Sof(C3G)=Sof(C4G)=Sof(H4GA)=Sof(H4GB)=Sof(H4GC)=Sof(C6G)=Sof(H6GA)=
 Sof(H6GB)=Sof(C8G)=Sof(C10G)=Sof(H10B)=Sof(H10C)=Sof(C7G)=Sof(H7G)=Sof(C11G)=
 Sof(H11A)=Sof(H11B)=Sof(C9G)=Sof(H9GA)=Sof(H9GB)=Sof(H9GC)=Sof(C12G)=Sof(H12G)=
 Sof(C13G)=Sof(C14G)=Sof(H14C)=Sof(H14D)=Sof(H14E)=Sof(C15G)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=FVAR(2)
 Fixed Sof: C19G(0.75) H19A(0.75) H19B(0.75) H19C(0.75)
8.a Ternary CH refined with riding coordinates:
 N4(H4), N2(H2), N12(H12A), N5(H5), N6(H6), N11(H11), N3(H3), N7(H7), N1(H1),
 N8(H8), N10(H10A), N9(H9A)
8.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C7(H7A,H7B), C77(H77A,H77B), C28(H28A,H28B), C35(H35A,H35B),
 C14(H14A,H14B), C84(H84A,H84B), C70(H70A,H70B), C42(H42A,H42B), C49(H49A,H49B),
  C63(H63A,H63B), C56(H56A,H56B), C16G(H16A,H16B), C20G(H20A,H20B), C1G(H1GA,
 H1GB), C5G(H5GA,H5GB), C6G(H6GA,H6GB), C10G(H10B,H10C), C11G(H11A,H11B)
8.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C45(H45), C46(H46), C47(H47), C75(H75), C23(H23), C26(H26),
 C16(H16), C10(H10), C27(H27), C24(H24), C13(H13), C12(H12), C19(H19), C9(H9),
 C83(H83), C30(H30), C79(H79), C72(H72), C40(H40), C80(H80), C18(H18), C17(H17),
  C31(H31), C38(H38), C82(H82), C41(H41), C37(H37), C74(H74), C33(H33), C5(H5A),
  C65(H65), C68(H68), C66(H66), C73(H73), C32(H32), C4(H4A), C2(H2A), C3(H3A),
 C69(H69), C55(H55), C52(H52), C51(H51), C61(H61), C60(H60), C54(H54), C59(H59),
  C58(H58), C17G(H17G), C2G(H2G), C7G(H7G), C12G(H12G)
8.d Fitted hexagon refined as free rotating group:
 C48(C43,C44,C45,C46,C47)
8.e Idealised Me refined with riding coordinates:
 C19G(H19A,H19B,H19C), C4G(H4GA,H4GB,H4GC), C9G(H9GA,H9GB,H9GC), C14G(H14C,
 H14D,H14E), C15G(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd2 Pd 0.58073(3) 0.51160(2) 0.51461(4) 0.03962(16) Uani 1 1 d . U . . .
Pd3 Pd 0.71586(3) 0.47928(2) -0.09512(4) 0.04631(18) Uani 1 1 d . . . . .
Pd6 Pd 0.43193(4) 0.57713(2) 0.77749(4) 0.04911(18) Uani 1 1 d . . . . .
Pd1 Pd 1.03056(3) 0.51304(2) 0.33134(5) 0.04954(19) Uani 1 1 d . U . . .
Pd4 Pd 0.19362(5) 0.66138(2) 0.25198(6) 0.0653(2) Uani 1 1 d D . . . .
Pd5 Pd 0.32570(10) 0.74819(2) 0.71252(10) 0.1312(6) Uani 1 1 d . . . . .
Cl4 Cl 0.58081(11) 0.46740(4) 0.49332(13) 0.0456(5) Uani 1 1 d . . . . .
Cl3 Cl 0.57117(11) 0.50898(5) 0.67582(13) 0.0489(5) Uani 1 1 d . . . . .
Cl12 Cl 0.52661(12) 0.58531(5) 0.69053(15) 0.0560(6) Uani 1 1 d . . . . .
Cl6 Cl 0.79508(13) 0.44816(5) -0.05524(17) 0.0593(6) Uani 1 1 d . . . . .
Cl2 Cl 0.99719(13) 0.47352(5) 0.38421(17) 0.0584(6) Uani 1 1 d . . . . .
Cl1 Cl 1.12318(12) 0.49602(6) 0.25550(17) 0.0628(7) Uani 1 1 d . . . . .
Cl11 Cl 0.49271(14) 0.57553(6) 0.91792(16) 0.0639(7) Uani 1 1 d . . . . .
Cl5 Cl 0.63174(13) 0.44966(6) -0.1279(2) 0.0664(7) Uani 1 1 d . . . . .
Cl8 Cl 0.1515(2) 0.70090(6) 0.2919(3) 0.0947(10) Uani 1 1 d . . . . .
Cl7 Cl 0.08604(18) 0.64675(7) 0.2146(3) 0.0914(10) Uani 1 1 d . . . . .
Cl9 Cl 0.3251(4) 0.78677(8) 0.6342(4) 0.176(3) Uani 1 1 d . . . . .
Cl10 Cl 0.4430(4) 0.74567(15) 0.7157(4) 0.189(3) Uani 1 1 d . . . . .
N4 N 0.5746(3) 0.51781(14) 0.3734(5) 0.0404(16) Uani 1 1 d . U . . .
H4 H 0.537265 0.506610 0.347044 0.048 Uiso 1 1 calc R . . . .
N2 N 0.9521(4) 0.53015(16) 0.4002(5) 0.0496(18) Uani 1 1 d . U . . .
H2 H 0.952819 0.523644 0.466337 0.060 Uiso 1 1 calc R . . . .
N12 N 0.3709(4) 0.57699(15) 0.6562(5) 0.0461(17) Uani 1 1 d . . . . .
H12A H 0.393244 0.566012 0.608352 0.055 Uiso 1 1 calc R . . . .
N5 N 0.6537(4) 0.50925(16) -0.1331(5) 0.0482(19) Uani 1 1 d . . . . .
H5 H 0.639470 0.505871 -0.199987 0.058 Uiso 1 1 calc R . . . .
C48 C 0.3320(3) 0.65461(11) 0.2245(4) 0.0465(17) Uani 1 1 d D U . A 1
C43 C 0.3047(3) 0.63273(12) 0.1819(5) 0.061(2) Uani 1 1 d DG U . . .
C44 C 0.3455(4) 0.61717(12) 0.1276(5) 0.073(3) Uani 1 1 d G U . . .
H44 H 0.326877 0.602221 0.098425 0.088 Uiso 1 1 calc R . . . .
C45 C 0.4137(4) 0.62349(17) 0.1159(5) 0.089(3) Uani 1 1 d G U . . .
H45 H 0.441619 0.612852 0.078780 0.106 Uiso 1 1 calc R . . . .
C46 C 0.4410(3) 0.64536(19) 0.1585(6) 0.092(3) Uani 1 1 d G U . . .
H46 H 0.487566 0.649679 0.150556 0.110 Uiso 1 1 calc R . . . .
C47 C 0.4001(4) 0.66092(14) 0.2128(5) 0.085(3) Uani 1 1 d G U . . .
H47 H 0.418770 0.675874 0.241978 0.102 Uiso 1 1 calc R . . A .
C34 C 0.7605(4) 0.53259(18) -0.1093(5) 0.0382(19) Uani 1 1 d . . . . .
N6 N 0.7861(4) 0.50705(16) -0.0650(5) 0.0474(18) Uani 1 1 d . . . . .
H6 H 0.830453 0.502214 -0.093281 0.057 Uiso 1 1 calc R . . . .
N11 N 0.3413(4) 0.57111(17) 0.8447(5) 0.054(2) Uani 1 1 d . . . . .
H11 H 0.348661 0.556064 0.887431 0.065 Uiso 1 1 calc R . . . .
N3 N 0.5873(3) 0.55083(15) 0.5239(5) 0.0434(17) Uani 1 1 d . U . . .
H3 H 0.552078 0.556219 0.569300 0.052 Uiso 1 1 calc R . . . .
N7 N 0.2345(5) 0.62876(16) 0.2015(6) 0.058(2) Uani 1 1 d . . . . .
H7 H 0.211451 0.626230 0.138560 0.070 Uiso 1 1 calc R . . . .
N1 N 1.0530(4) 0.54968(17) 0.2891(6) 0.055(2) Uani 1 1 d . U . . .
H1 H 1.101743 0.552809 0.308822 0.066 Uiso 1 1 calc R . . . .
C75 C 0.2606(5) 0.55586(19) 0.6112(6) 0.051(2) Uani 1 1 d . . . . .
H75 H 0.272999 0.556280 0.547160 0.061 Uiso 1 1 calc R . . . .
C78 C 0.3275(5) 0.60455(17) 0.5251(6) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.6398(4) 0.51080(18) 0.3232(5) 0.0412(19) Uani 1 1 d . . . . .
H21A H 0.676383 0.523104 0.341527 0.049 Uiso 1 1 calc R . . . .
H21B H 0.654884 0.493438 0.343103 0.049 Uiso 1 1 calc R . . . .
C22 C 0.6291(4) 0.51126(18) 0.2191(6) 0.0414(19) Uani 1 1 d . . . . .
C23 C 0.6435(4) 0.5328(2) 0.1666(6) 0.047(2) Uani 1 1 d . . . . .
H23 H 0.663028 0.547449 0.196948 0.056 Uiso 1 1 calc R . . . .
C76 C 0.3054(5) 0.56511(17) 0.6793(6) 0.045(2) Uani 1 1 d . . . . .
C26 C 0.5876(5) 0.4905(2) 0.0762(6) 0.049(2) Uani 1 1 d . . . . .
H26 H 0.569492 0.475615 0.045860 0.059 Uiso 1 1 calc R . . . .
C25 C 0.6017(4) 0.51178(19) 0.0235(5) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.7138(4) 0.55089(18) 0.5073(6) 0.0430(19) Uani 1 1 d . . . . .
C29 C 0.6949(5) 0.5326(2) -0.1353(5) 0.050(2) Uani 1 1 d . . . . .
C8 C 0.8237(5) 0.5325(2) 0.4059(6) 0.048(2) Uani 1 1 d . . . . .
C7 C 0.8849(4) 0.5230(2) 0.3544(7) 0.049(2) Uani 1 1 d . . . . .
H7A H 0.882253 0.504043 0.349524 0.059 Uiso 1 1 calc R . . . .
H7B H 0.882885 0.530018 0.289743 0.059 Uiso 1 1 calc R . . . .
C15 C 0.5655(4) 0.56139(19) 0.4330(6) 0.044(2) Uani 1 1 d . . . . .
C16 C 0.5504(5) 0.5873(2) 0.4224(7) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.559336 0.598948 0.472631 0.063 Uiso 1 1 calc R . . . .
C20 C 0.5536(4) 0.54430(18) 0.3585(6) 0.044(2) Uani 1 1 d . . . . .
C6 C 0.9663(5) 0.55765(19) 0.4026(6) 0.049(2) Uani 1 1 d . . . . .
C10 C 0.7489(5) 0.5293(2) 0.5376(6) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.735719 0.520812 0.593306 0.059 Uiso 1 1 calc R . . . .
C27 C 0.5994(4) 0.4902(2) 0.1739(6) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.587050 0.475502 0.209291 0.055 Uiso 1 1 calc R . . . .
C24 C 0.6299(5) 0.5335(2) 0.0700(6) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.639505 0.548552 0.035279 0.057 Uiso 1 1 calc R . . . .
C13 C 0.7886(4) 0.5541(2) 0.3758(6) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.801645 0.562571 0.320013 0.058 Uiso 1 1 calc R . . . .
C12 C 0.7341(5) 0.56371(19) 0.4267(6) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.711050 0.578879 0.406451 0.058 Uiso 1 1 calc R . . . .
C71 C 0.2895(5) 0.56336(18) 0.7732(6) 0.049(2) Uani 1 1 d . . . . .
C36 C 0.8614(5) 0.5219(2) 0.0742(6) 0.048(2) Uani 1 1 d . . . . .
C19 C 0.5238(4) 0.5526(2) 0.2750(6) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.515043 0.540887 0.224861 0.057 Uiso 1 1 calc R . . . .
C9 C 0.8039(5) 0.51973(19) 0.4870(6) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.827390 0.504715 0.507778 0.058 Uiso 1 1 calc R . . . .
C83 C 0.2593(5) 0.61200(17) 0.5141(6) 0.047(2) Uani 1 1 d . . . . .
H83 H 0.234977 0.617270 0.567554 0.057 Uiso 1 1 calc R . . . .
C30 C 0.6658(5) 0.5556(2) -0.1724(6) 0.055(2) Uani 1 1 d . . . . .
H30 H 0.618992 0.556459 -0.191515 0.066 Uiso 1 1 calc R . . . .
C79 C 0.3613(5) 0.5972(2) 0.4447(6) 0.051(2) Uani 1 1 d . . . . .
H79 H 0.408104 0.592484 0.449056 0.061 Uiso 1 1 calc R . . . .
C72 C 0.2271(6) 0.5535(2) 0.7979(7) 0.058(3) Uani 1 1 d . . . . .
H72 H 0.215385 0.552853 0.862219 0.070 Uiso 1 1 calc R . . . .
C40 C 0.9816(5) 0.5179(2) 0.1125(7) 0.057(3) Uani 1 1 d . . . . .
H40 H 1.022223 0.507927 0.114954 0.068 Uiso 1 1 calc R . . . .
N8 N 0.2940(5) 0.67103(17) 0.2834(6) 0.068(2) Uani 1 1 d . U . . .
H8 H 0.300982 0.689029 0.261072 0.081 Uiso 1 1 calc R . . A .
C39 C 0.9829(5) 0.5436(2) 0.1443(7) 0.055(2) Uani 1 1 d . . . . .
C77 C 0.3656(5) 0.60375(18) 0.6184(6) 0.047(2) Uani 1 1 d . . . . .
H77A H 0.412002 0.610828 0.611135 0.057 Uiso 1 1 calc R . . . .
H77B H 0.341680 0.614689 0.663876 0.057 Uiso 1 1 calc R . . . .
C80 C 0.3265(5) 0.5967(2) 0.3579(6) 0.054(2) Uani 1 1 d . . . . .
H80 H 0.349932 0.591080 0.304208 0.065 Uiso 1 1 calc R . . . .
C81 C 0.2593(5) 0.60422(18) 0.3474(6) 0.050(2) Uani 1 1 d . . . . .
C28 C 0.5882(5) 0.5122(2) -0.0814(6) 0.052(2) Uani 1 1 d . . . . .
H28A H 0.556527 0.498117 -0.099349 0.063 Uiso 1 1 calc R . . . .
H28B H 0.566103 0.528681 -0.099545 0.063 Uiso 1 1 calc R . . . .
C18 C 0.5066(5) 0.5787(2) 0.2654(7) 0.057(3) Uani 1 1 d . . . . .
H18 H 0.484295 0.584611 0.209193 0.068 Uiso 1 1 calc R . . . .
C17 C 0.5220(5) 0.5960(2) 0.3371(7) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.513129 0.613769 0.328211 0.069 Uiso 1 1 calc R . . . .
C31 C 0.7081(6) 0.5768(2) -0.1797(7) 0.065(3) Uani 1 1 d . . . . .
H31 H 0.690388 0.592514 -0.203614 0.078 Uiso 1 1 calc R . . . .
C38 C 0.9236(5) 0.5579(2) 0.1372(7) 0.057(2) Uani 1 1 d . . . . .
H38 H 0.924300 0.575423 0.155274 0.069 Uiso 1 1 calc R . . . .
C82 C 0.2268(5) 0.61183(19) 0.4279(7) 0.054(2) Uani 1 1 d . . . . .
H82 H 0.180444 0.617115 0.422968 0.064 Uiso 1 1 calc R . . . .
C41 C 0.9216(5) 0.5072(2) 0.0780(6) 0.055(2) Uani 1 1 d . . . . .
H41 H 0.920980 0.489936 0.056763 0.066 Uiso 1 1 calc R . . . .
C37 C 0.8631(5) 0.5469(2) 0.1041(7) 0.057(2) Uani 1 1 d . . . . .
H37 H 0.822449 0.556871 0.101968 0.069 Uiso 1 1 calc R . . . .
C35 C 0.7962(5) 0.5088(2) 0.0412(6) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.757057 0.518191 0.066964 0.063 Uiso 1 1 calc R . . . .
H35B H 0.795724 0.491185 0.067522 0.063 Uiso 1 1 calc R . . . .
C74 C 0.1984(5) 0.5461(2) 0.6341(7) 0.057(2) Uani 1 1 d . . . . .
H74 H 0.166890 0.540378 0.586486 0.069 Uiso 1 1 calc R . . . .
C14 C 0.6538(4) 0.56094(19) 0.5622(6) 0.046(2) Uani 1 1 d . . . . .
H14A H 0.659655 0.555821 0.628948 0.056 Uiso 1 1 calc R . . . .
H14B H 0.653249 0.579940 0.559437 0.056 Uiso 1 1 calc R . . . .
C84 C 0.2234(6) 0.60410(19) 0.2529(7) 0.061(3) Uani 1 1 d . . . . .
H84A H 0.240599 0.589630 0.215192 0.073 Uiso 1 1 calc R . . . .
H84B H 0.173873 0.601499 0.260923 0.073 Uiso 1 1 calc R . . . .
C70 C 0.3187(6) 0.5935(2) 0.9058(7) 0.062(3) Uani 1 1 d . . . . .
H70A H 0.271085 0.590579 0.924896 0.075 Uiso 1 1 calc R . . . .
H70B H 0.348132 0.594266 0.963480 0.075 Uiso 1 1 calc R . . . .
C33 C 0.8048(6) 0.5524(2) -0.1164(7) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.851785 0.551144 -0.098456 0.075 Uiso 1 1 calc R . . . .
C67 C 0.3228(6) 0.6187(2) 0.8535(7) 0.060(3) Uani 1 1 d . . . . .
C5 C 0.9308(5) 0.5736(2) 0.4659(8) 0.063(3) Uani 1 1 d . . . . .
H5A H 0.898947 0.566720 0.508185 0.076 Uiso 1 1 calc R . . . .
C1 C 1.0119(5) 0.5677(2) 0.3436(8) 0.058(2) Uani 1 1 d . . . . .
C65 C 0.2708(7) 0.6524(2) 0.7605(8) 0.073(3) Uani 1 1 d . . . . .
H65 H 0.232100 0.659115 0.727187 0.087 Uiso 1 1 calc R . . . .
C68 C 0.3833(6) 0.6332(3) 0.8564(8) 0.069(3) Uani 1 1 d . . . . .
H68 H 0.422358 0.626766 0.890069 0.083 Uiso 1 1 calc R . . . .
C66 C 0.2673(6) 0.6283(2) 0.8073(8) 0.066(3) Uani 1 1 d . . . . .
H66 H 0.225598 0.618958 0.806052 0.079 Uiso 1 1 calc R . . . .
C73 C 0.1819(6) 0.5445(2) 0.7301(7) 0.061(3) Uani 1 1 d . . . . .
H73 H 0.139599 0.537337 0.747489 0.074 Uiso 1 1 calc R . . . .
C64 C 0.3322(8) 0.6658(3) 0.7643(8) 0.076(3) Uani 1 1 d . . . . .
C32 C 0.7752(6) 0.5749(2) -0.1525(8) 0.070(3) Uani 1 1 d . . . . .
H32 H 0.803298 0.589706 -0.158240 0.084 Uiso 1 1 calc R . . . .
O2G O 0.1802(9) 0.6120(3) 0.0218(12) 0.098(5) Uani 0.73(2) 1 d . U P B 1
C42 C 1.0484(5) 0.5543(2) 0.1861(7) 0.062(3) Uani 1 1 d . . . . .
H42A H 1.087654 0.546078 0.155877 0.075 Uiso 1 1 calc R . . . .
H42B H 1.050501 0.572979 0.173709 0.075 Uiso 1 1 calc R . . . .
C4 C 0.9443(6) 0.5993(3) 0.4634(10) 0.077(3) Uani 1 1 d . . . . .
H4A H 0.923485 0.610344 0.507268 0.093 Uiso 1 1 calc R . . . .
C2 C 1.0236(6) 0.5943(3) 0.3416(10) 0.077(3) Uani 1 1 d . . . . .
H2A H 1.056206 0.601476 0.300934 0.093 Uiso 1 1 calc R . . . .
N10 N 0.3197(8) 0.7152(3) 0.7836(9) 0.117(4) Uani 1 1 d . U . . .
H10A H 0.354815 0.715542 0.836091 0.140 Uiso 1 1 calc R . . . .
C3 C 0.9875(7) 0.6096(3) 0.3988(11) 0.087(4) Uani 1 1 d . . . . .
H3A H 0.991957 0.627709 0.394349 0.104 Uiso 1 1 calc R . . . .
C69 C 0.3870(8) 0.6562(3) 0.8119(9) 0.082(4) Uani 1 1 d . . . . .
H69 H 0.428552 0.665665 0.814300 0.098 Uiso 1 1 calc R . . . .
C49 C 0.3166(6) 0.6701(2) 0.3845(8) 0.066(3) Uani 1 1 d . . . . .
H49A H 0.366473 0.673016 0.389277 0.079 Uiso 1 1 calc R . . . .
H49B H 0.307502 0.652685 0.409351 0.079 Uiso 1 1 calc R . . . .
N9 N 0.2238(10) 0.7481(2) 0.7140(11) 0.142(6) Uani 1 1 d . U . . .
H9A H 0.211218 0.765225 0.740312 0.170 Uiso 1 1 calc R . . . .
C55 C 0.2263(8) 0.6830(2) 0.4984(10) 0.086(4) Uani 1 1 d . . . . .
H55 H 0.210294 0.665820 0.496414 0.103 Uiso 1 1 calc R . . . .
C50 C 0.2811(8) 0.6898(2) 0.4451(9) 0.079(4) Uani 1 1 d . . . . .
C63 C 0.3366(9) 0.6921(2) 0.7169(10) 0.095(5) Uani 1 1 d . . . . .
H63A H 0.304457 0.692513 0.661891 0.114 Uiso 1 1 calc R . . . .
H63B H 0.383279 0.694470 0.693533 0.114 Uiso 1 1 calc R . . . .
C52 C 0.2696(10) 0.7325(3) 0.5005(11) 0.110(6) Uani 1 1 d . . . . .
H52 H 0.285082 0.749792 0.498798 0.131 Uiso 1 1 calc R . . . .
C51 C 0.3006(8) 0.7148(3) 0.4455(9) 0.088(4) Uani 1 1 d . . . . .
H51 H 0.336720 0.720025 0.406726 0.106 Uiso 1 1 calc R . . . .
C61 C 0.2395(11) 0.6970(3) 0.9017(13) 0.122(6) Uani 1 1 d . U . . .
H61 H 0.275069 0.686645 0.928026 0.146 Uiso 1 1 calc R . . . .
C53 C 0.2171(10) 0.7265(3) 0.5578(11) 0.100(5) Uani 1 1 d . U . . .
C62 C 0.2493(11) 0.7134(3) 0.8262(13) 0.112(5) Uani 1 1 d . U . . .
C57 C 0.1999(12) 0.7286(3) 0.7852(14) 0.130(5) Uani 1 1 d . U . . .
C60 C 0.1738(13) 0.6970(4) 0.9356(17) 0.150(8) Uani 1 1 d . U . . .
H60 H 0.163678 0.686643 0.988480 0.179 Uiso 1 1 calc R . . . .
C54 C 0.1941(9) 0.7005(3) 0.5541(11) 0.099(5) Uani 1 1 d . . . . .
H54 H 0.156546 0.695252 0.590280 0.118 Uiso 1 1 calc R . . . .
C56 C 0.1851(12) 0.7463(3) 0.6205(15) 0.131(7) Uani 1 1 d . U . . .
H56A H 0.137033 0.741557 0.631284 0.158 Uiso 1 1 calc R . . . .
H56B H 0.185311 0.763258 0.589001 0.158 Uiso 1 1 calc R . . . .
C16G C 0.1223(11) 0.6207(5) -0.0208(17) 0.120(8) Uani 0.73(2) 1 d D U P B 1
H16A H 0.132943 0.636129 -0.058435 0.144 Uiso 0.73(2) 1 calc R . P B 1
H16B H 0.089773 0.625867 0.027590 0.144 Uiso 0.73(2) 1 calc R . P B 1
C59 C 0.1226(13) 0.7118(4) 0.8933(17) 0.147(8) Uani 1 1 d . U . . .
H59 H 0.077206 0.710369 0.914482 0.176 Uiso 1 1 calc R . . . .
C58 C 0.1357(13) 0.7283(4) 0.8227(18) 0.157(8) Uani 1 1 d . U . . .
H58 H 0.101142 0.739564 0.799117 0.188 Uiso 1 1 calc R . . . .
C17G C 0.0895(10) 0.6009(5) -0.0838(17) 0.149(10) Uani 0.73(2) 1 d D U P B 1
H17G H 0.119751 0.592502 -0.124737 0.178 Uiso 0.73(2) 1 calc R . P B 1
C20G C 0.0033(17) 0.5717(6) -0.160(2) 0.203(15) Uani 0.73(2) 1 d D U P B 1
H20A H -0.024856 0.558843 -0.127456 0.243 Uiso 0.73(2) 1 calc R . P B 1
H20B H 0.043621 0.563068 -0.185369 0.243 Uiso 0.73(2) 1 calc R . P B 1
C18G C 0.0254(11) 0.5932(4) -0.0916(16) 0.133(8) Uani 0.73(2) 1 d D U P B 1
C21G C -0.0397(15) 0.5858(7) -0.240(2) 0.172(14) Uani 0.73(2) 1 d D U P B 1
C19G C -0.0293(17) 0.6070(7) -0.032(3) 0.249(18) Uani 0.75 1 d D U P B 1
H19A H -0.024728 0.601240 0.033823 0.373 Uiso 0.75 1 calc R . P B 1
H19B H -0.075092 0.602756 -0.056663 0.373 Uiso 0.75 1 calc R . P B 1
H19C H -0.022401 0.625607 -0.034531 0.373 Uiso 0.75 1 calc R . P B 1
O1W O 1.1810(5) 0.5477(2) 0.3843(7) 0.100(3) Uani 1 1 d . . . . .
O3W O 0.3064(5) 0.5352(2) 0.3319(7) 0.104(3) Uani 1 1 d . . . . .
O1G O 0.4016(10) 0.7173(4) 0.9431(9) 0.105(6) Uani 0.582(12) 1 d D U P . .
C1G C 0.4698(13) 0.7197(7) 0.958(3) 0.148(10) Uani 0.582(12) 1 d D U P . .
H1GA H 0.480093 0.728543 1.017986 0.178 Uiso 0.582(12) 1 calc R . P . .
H1GB H 0.489957 0.729738 0.906305 0.178 Uiso 0.582(12) 1 calc R . P . .
C5G C 0.563(2) 0.6537(8) 0.911(4) 0.201(13) Uani 0.582(12) 1 d D U P . .
H5GA H 0.531669 0.646421 0.957142 0.241 Uiso 0.582(12) 1 calc R . P . .
H5GB H 0.547185 0.647603 0.848404 0.241 Uiso 0.582(12) 1 calc R . P . .
C2G C 0.499(2) 0.6923(7) 0.960(3) 0.160(11) Uani 0.582(12) 1 d D U P . .
H2G H 0.477116 0.680329 0.998992 0.192 Uiso 0.582(12) 1 calc R . P . .
C3G C 0.553(2) 0.6835(8) 0.912(3) 0.180(12) Uani 0.582(12) 1 d D U P . .
C4G C 0.595(3) 0.7002(11) 0.842(4) 0.26(2) Uani 0.582(12) 1 d D U P . .
H4GA H 0.619002 0.713788 0.877121 0.396 Uiso 0.582(12) 1 calc R . P . .
H4GB H 0.563597 0.707844 0.795061 0.396 Uiso 0.582(12) 1 calc R . P . .
H4GC H 0.627964 0.689252 0.810909 0.396 Uiso 0.582(12) 1 calc R . P . .
C6G C 0.634(2) 0.6408(10) 0.931(3) 0.220(14) Uani 0.582(12) 1 d D U P . .
H6GA H 0.670623 0.648050 0.893485 0.264 Uiso 0.582(12) 1 calc R . P . .
H6GB H 0.632344 0.621842 0.925646 0.264 Uiso 0.582(12) 1 calc R . P . .
C8G C 0.641(2) 0.6342(6) 1.105(3) 0.200(13) Uani 0.582(12) 1 d D U P . .
C10G C 0.6412(17) 0.6050(6) 1.090(3) 0.224(14) Uani 0.582(12) 1 d D U P . .
H10B H 0.614483 0.600555 1.031732 0.269 Uiso 0.582(12) 1 calc R . P . .
H10C H 0.620377 0.596184 1.143453 0.269 Uiso 0.582(12) 1 calc R . P . .
C7G C 0.634(2) 0.6505(6) 1.034(3) 0.209(14) Uani 0.582(12) 1 d D U P . .
H7G H 0.630202 0.668345 1.046431 0.251 Uiso 0.582(12) 1 calc R . P . .
C11G C 0.7162(19) 0.5964(7) 1.081(3) 0.247(16) Uani 0.582(12) 1 d D U P . .
H11A H 0.734290 0.602714 1.020863 0.296 Uiso 0.582(12) 1 calc R . P . .
H11B H 0.718892 0.577381 1.080871 0.296 Uiso 0.582(12) 1 calc R . P . .
C9G C 0.654(2) 0.6442(10) 1.207(3) 0.243(19) Uani 0.582(12) 1 d D U P . .
H9GA H 0.624079 0.658747 1.218997 0.364 Uiso 0.582(12) 1 calc R . P . .
H9GB H 0.701962 0.649628 1.215329 0.364 Uiso 0.582(12) 1 calc R . P . .
H9GC H 0.644970 0.630373 1.252102 0.364 Uiso 0.582(12) 1 calc R . P . .
C12G C 0.7590(19) 0.6074(7) 1.165(3) 0.271(19) Uani 0.582(12) 1 d D U P . .
H12G H 0.744845 0.604967 1.227403 0.325 Uiso 0.582(12) 1 calc R . P . .
C13G C 0.816(2) 0.6203(6) 1.148(3) 0.28(2) Uani 0.582(12) 1 d D U P . .
C14G C 0.862(3) 0.6315(9) 1.227(5) 0.34(3) Uani 0.582(12) 1 d D U P . .
H14C H 0.876639 0.617813 1.269875 0.514 Uiso 0.582(12) 1 calc R . P . .
H14D H 0.837126 0.644636 1.260762 0.514 Uiso 0.582(12) 1 calc R . P . .
H14E H 0.902699 0.639353 1.199211 0.514 Uiso 0.582(12) 1 calc R . P . .
C15G C 0.838(3) 0.6250(14) 1.045(4) 0.36(3) Uani 0.582(12) 1 d D U P . .
H15A H 0.815727 0.612279 1.003285 0.538 Uiso 0.582(12) 1 calc R . P . .
H15B H 0.887428 0.623470 1.041409 0.538 Uiso 0.582(12) 1 calc R . P . .
H15C H 0.823623 0.642303 1.025014 0.538 Uiso 0.582(12) 1 calc R . P . .
O2W O 0.156(3) 0.6250(16) 0.033(4) 0.18(2) Uani 0.27(2) 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd2 Cl4 2.321(2) . ?
Pd2 Cl3 2.3114(19) . ?
Pd2 N4 2.035(7) . ?
Pd2 N3 2.051(8) . ?
Pd3 Cl6 2.303(3) . ?
Pd3 Cl5 2.295(3) . ?
Pd3 N5 2.042(8) . ?
Pd3 N6 2.033(8) . ?
Pd6 Cl12 2.300(2) . ?
Pd6 Cl11 2.297(2) . ?
Pd6 N12 2.071(7) . ?
Pd6 N11 2.066(8) . ?
Pd1 Cl2 2.293(3) . ?
Pd1 Cl1 2.315(2) . ?
Pd1 N2 2.051(8) . ?
Pd1 N1 2.052(9) . ?
Pd4 Cl8 2.295(3) . ?
Pd4 Cl7 2.289(4) . ?
Pd4 N7 2.019(9) . ?
Pd4 N8 2.066(10) . ?
Pd5 Cl9 2.297(5) . ?
Pd5 Cl10 2.301(8) . ?
Pd5 N10 1.999(14) . ?
Pd5 N9 2.00(2) . ?
N4 H4 1.0000 . ?
N4 C21 1.527(10) . ?
N4 C20 1.453(12) . ?
N2 H2 1.0000 . ?
N2 C7 1.499(11) . ?
N2 C6 1.459(12) . ?
N12 H12A 1.0000 . ?
N12 C76 1.470(11) . ?
N12 C77 1.496(11) . ?
N5 H5 1.0000 . ?
N5 C29 1.461(13) . ?
N5 C28 1.507(10) . ?
C48 C43 1.3900 . ?
C48 C47 1.3900 . ?
C48 N8 1.423(10) . ?
C43 C44 1.3900 . ?
C43 N7 1.425(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C34 N6 1.549(12) . ?
C34 C29 1.327(12) . ?
C34 C33 1.354(14) . ?
N6 H6 1.0000 . ?
N6 C35 1.521(11) . ?
N11 H11 1.0000 . ?
N11 C71 1.471(12) . ?
N11 C70 1.527(12) . ?
N3 H3 1.0000 . ?
N3 C15 1.458(11) . ?
N3 C14 1.492(11) . ?
N7 H7 1.0000 . ?
N7 C84 1.497(12) . ?
N1 H1 1.0000 . ?
N1 C1 1.471(13) . ?
N1 C42 1.485(12) . ?
C75 H75 0.9500 . ?
C75 C76 1.375(13) . ?
C75 C74 1.370(14) . ?
C78 C83 1.397(13) . ?
C78 C79 1.392(12) . ?
C78 C77 1.503(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.490(11) . ?
C22 C23 1.383(13) . ?
C22 C27 1.392(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(12) . ?
C76 C71 1.384(12) . ?
C26 H26 0.9500 . ?
C26 C25 1.372(13) . ?
C26 C27 1.402(12) . ?
C25 C24 1.412(13) . ?
C25 C28 1.509(11) . ?
C11 C10 1.380(13) . ?
C11 C12 1.395(12) . ?
C11 C14 1.524(12) . ?
C29 C30 1.421(14) . ?
C8 C7 1.506(12) . ?
C8 C13 1.380(13) . ?
C8 C9 1.397(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C15 C16 1.388(14) . ?
C15 C20 1.398(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(14) . ?
C20 C19 1.377(12) . ?
C6 C5 1.424(14) . ?
C6 C1 1.350(14) . ?
C10 H10 0.9500 . ?
C10 C9 1.405(12) . ?
C27 H27 0.9500 . ?
C24 H24 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.401(13) . ?
C12 H12 0.9500 . ?
C71 C72 1.383(14) . ?
C36 C41 1.405(13) . ?
C36 C37 1.371(14) . ?
C36 C35 1.511(13) . ?
C19 H19 0.9500 . ?
C19 C18 1.409(15) . ?
C9 H9 0.9500 . ?
C83 H83 0.9500 . ?
C83 C82 1.364(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(15) . ?
C79 H79 0.9500 . ?
C79 C80 1.392(13) . ?
C72 H72 0.9500 . ?
C72 C73 1.370(15) . ?
C40 H40 0.9500 . ?
C40 C39 1.414(15) . ?
C40 C41 1.376(14) . ?
N8 H8 1.0000 . ?
N8 C49 1.494(14) . ?
C39 C38 1.379(14) . ?
C39 C42 1.504(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C80 H80 0.9500 . ?
C80 C81 1.378(14) . ?
C81 C82 1.385(13) . ?
C81 C84 1.498(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.386(15) . ?
C17 H17 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.363(16) . ?
C38 H38 0.9500 . ?
C38 C37 1.384(14) . ?
C82 H82 0.9500 . ?
C41 H41 0.9500 . ?
C37 H37 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C74 H74 0.9500 . ?
C74 C73 1.415(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C67 1.512(16) . ?
C33 H33 0.9500 . ?
C33 C32 1.399(16) . ?
C67 C68 1.405(16) . ?
C67 C66 1.352(16) . ?
C5 H5A 0.9500 . ?
C5 C4 1.363(17) . ?
C1 C2 1.409(16) . ?
C65 H65 0.9500 . ?
C65 C66 1.421(17) . ?
C65 C64 1.390(18) . ?
C68 H68 0.9500 . ?
C68 C69 1.361(18) . ?
C66 H66 0.9500 . ?
C73 H73 0.9500 . ?
C64 C69 1.348(19) . ?
C64 C63 1.533(18) . ?
C32 H32 0.9500 . ?
O2G C16G 1.35(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C4 H4A 0.9500 . ?
C4 C3 1.376(19) . ?
C2 H2A 0.9500 . ?
C2 C3 1.353(18) . ?
N10 H10A 1.0000 . ?
N10 C63 1.571(17) . ?
N10 C62 1.53(2) . ?
C3 H3A 0.9500 . ?
C69 H69 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.522(17) . ?
N9 H9A 1.0000 . ?
N9 C57 1.52(2) . ?
N9 C56 1.51(3) . ?
C55 H55 0.9500 . ?
C55 C50 1.378(18) . ?
C55 C54 1.372(18) . ?
C50 C51 1.357(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C52 H52 0.9500 . ?
C52 C51 1.37(2) . ?
C52 C53 1.37(2) . ?
C51 H51 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.39(2) . ?
C61 C60 1.39(3) . ?
C53 C54 1.43(2) . ?
C53 C56 1.51(2) . ?
C62 C57 1.37(3) . ?
C57 C58 1.38(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.39(3) . ?
C54 H54 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C16G H16A 0.9900 . ?
C16G H16B 0.9900 . ?
C16G C17G 1.499(18) . ?
C59 H59 0.9500 . ?
C59 C58 1.35(3) . ?
C58 H58 0.9500 . ?
C17G H17G 0.9500 . ?
C17G C18G 1.320(16) . ?
C20G H20A 0.9900 . ?
C20G H20B 0.9900 . ?
C20G C18G 1.531(18) . ?
C20G C21G 1.583(19) . ?
C18G C19G 1.564(18) . ?
C19G H19A 0.9800 . ?
C19G H19B 0.9800 . ?
C19G H19C 0.9800 . ?
O1G C1G 1.353(18) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G C2G 1.536(19) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C5G C3G 1.566(19) . ?
C5G C6G 1.548(19) . ?
C2G H2G 0.9500 . ?
C2G C3G 1.351(19) . ?
C3G C4G 1.572(19) . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C6G C7G 1.550(19) . ?
C8G C10G 1.536(18) . ?
C8G C7G 1.324(18) . ?
C8G C9G 1.561(19) . ?
C10G H10B 0.9900 . ?
C10G H10C 0.9900 . ?
C10G C11G 1.544(19) . ?
C7G H7G 0.9500 . ?
C11G H11A 0.9900 . ?
C11G H11B 0.9900 . ?
C11G C12G 1.550(19) . ?
C9G H9GA 0.9800 . ?
C9G H9GB 0.9800 . ?
C9G H9GC 0.9800 . ?
C12G H12G 0.9500 . ?
C12G C13G 1.334(19) . ?
C13G C14G 1.537(19) . ?
C13G C15G 1.555(19) . ?
C14G H14C 0.9800 . ?
C14G H14D 0.9800 . ?
C14G H14E 0.9800 . ?
C15G H15A 0.9800 . ?
C15G H15B 0.9800 . ?
C15G H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Pd2 Cl4 94.09(8) . . ?
N4 Pd2 Cl4 91.7(2) . . ?
N4 Pd2 Cl3 170.1(2) . . ?
N4 Pd2 N3 84.7(3) . . ?
N3 Pd2 Cl4 174.7(2) . . ?
N3 Pd2 Cl3 90.1(2) . . ?
Cl5 Pd3 Cl6 92.95(10) . . ?
N5 Pd3 Cl6 174.2(2) . . ?
N5 Pd3 Cl5 92.4(2) . . ?
N6 Pd3 Cl6 90.1(2) . . ?
N6 Pd3 Cl5 176.7(2) . . ?
N6 Pd3 N5 84.6(3) . . ?
Cl11 Pd6 Cl12 93.98(9) . . ?
N12 Pd6 Cl12 90.4(2) . . ?
N12 Pd6 Cl11 175.4(2) . . ?
N11 Pd6 Cl12 174.5(2) . . ?
N11 Pd6 Cl11 91.3(2) . . ?
N11 Pd6 N12 84.4(3) . . ?
Cl2 Pd1 Cl1 92.55(10) . . ?
N2 Pd1 Cl2 90.4(2) . . ?
N2 Pd1 Cl1 176.4(2) . . ?
N2 Pd1 N1 84.7(3) . . ?
N1 Pd1 Cl2 175.1(2) . . ?
N1 Pd1 Cl1 92.4(2) . . ?
Cl7 Pd4 Cl8 91.19(14) . . ?
N7 Pd4 Cl8 172.6(3) . . ?
N7 Pd4 Cl7 90.6(3) . . ?
N7 Pd4 N8 84.0(4) . . ?
N8 Pd4 Cl8 94.3(3) . . ?
N8 Pd4 Cl7 174.5(3) . . ?
Cl9 Pd5 Cl10 92.8(3) . . ?
N10 Pd5 Cl9 176.1(5) . . ?
N10 Pd5 Cl10 90.8(5) . . ?
N9 Pd5 Cl9 91.0(5) . . ?
N9 Pd5 Cl10 176.2(4) . . ?
N9 Pd5 N10 85.4(6) . . ?
Pd2 N4 H4 107.3 . . ?
C21 N4 Pd2 113.5(5) . . ?
C21 N4 H4 107.3 . . ?
C20 N4 Pd2 107.6(5) . . ?
C20 N4 H4 107.3 . . ?
C20 N4 C21 113.4(7) . . ?
Pd1 N2 H2 108.2 . . ?
C7 N2 Pd1 110.2(5) . . ?
C7 N2 H2 108.2 . . ?
C6 N2 Pd1 107.0(6) . . ?
C6 N2 H2 108.2 . . ?
C6 N2 C7 114.8(8) . . ?
Pd6 N12 H12A 108.4 . . ?
C76 N12 Pd6 107.5(5) . . ?
C76 N12 H12A 108.4 . . ?
C76 N12 C77 114.9(7) . . ?
C77 N12 Pd6 109.2(5) . . ?
C77 N12 H12A 108.4 . . ?
Pd3 N5 H5 105.3 . . ?
C29 N5 Pd3 108.5(6) . . ?
C29 N5 H5 105.3 . . ?
C29 N5 C28 113.8(8) . . ?
C28 N5 Pd3 117.4(6) . . ?
C28 N5 H5 105.3 . . ?
C43 C48 C47 120.0 . . ?
C43 C48 N8 123.3(6) . . ?
C47 C48 N8 116.7(6) . . ?
C48 C43 N7 113.2(6) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 N7 126.8(6) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C29 C34 N6 114.4(8) . . ?
C29 C34 C33 126.6(10) . . ?
C33 C34 N6 119.0(8) . . ?
Pd3 N6 H6 109.1 . . ?
C34 N6 Pd3 108.4(5) . . ?
C34 N6 H6 109.1 . . ?
C35 N6 Pd3 108.6(5) . . ?
C35 N6 C34 112.6(7) . . ?
C35 N6 H6 109.1 . . ?
Pd6 N11 H11 106.8 . . ?
C71 N11 Pd6 107.8(5) . . ?
C71 N11 H11 106.8 . . ?
C71 N11 C70 113.4(8) . . ?
C70 N11 Pd6 114.6(6) . . ?
C70 N11 H11 106.8 . . ?
Pd2 N3 H3 106.1 . . ?
C15 N3 Pd2 107.6(5) . . ?
C15 N3 H3 106.1 . . ?
C15 N3 C14 114.9(7) . . ?
C14 N3 Pd2 115.3(6) . . ?
C14 N3 H3 106.1 . . ?
Pd4 N7 H7 104.8 . . ?
C43 N7 Pd4 110.1(5) . . ?
C43 N7 H7 104.8 . . ?
C43 N7 C84 112.1(8) . . ?
C84 N7 Pd4 118.9(6) . . ?
C84 N7 H7 104.8 . . ?
Pd1 N1 H1 106.3 . . ?
C1 N1 Pd1 108.1(6) . . ?
C1 N1 H1 106.3 . . ?
C1 N1 C42 113.5(8) . . ?
C42 N1 Pd1 115.6(7) . . ?
C42 N1 H1 106.3 . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C74 C75 C76 121.1(9) . . ?
C83 C78 C77 123.6(8) . . ?
C79 C78 C83 117.5(9) . . ?
C79 C78 C77 118.9(8) . . ?
N4 C21 H21A 109.3 . . ?
N4 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 N4 111.5(6) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C23 C22 C21 121.7(8) . . ?
C23 C22 C27 118.7(8) . . ?
C27 C22 C21 119.5(8) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.1(9) . . ?
C24 C23 H23 119.5 . . ?
C75 C76 N12 122.1(8) . . ?
C75 C76 C71 120.0(8) . . ?
C71 C76 N12 117.9(8) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(9) . . ?
C27 C26 H26 119.3 . . ?
C26 C25 C24 118.2(8) . . ?
C26 C25 C28 121.4(9) . . ?
C24 C25 C28 120.4(9) . . ?
C10 C11 C12 119.7(8) . . ?
C10 C11 C14 120.3(8) . . ?
C12 C11 C14 120.0(8) . . ?
C34 C29 N5 121.6(9) . . ?
C34 C29 C30 118.6(10) . . ?
C30 C29 N5 119.7(9) . . ?
C13 C8 C7 120.9(8) . . ?
C13 C8 C9 119.7(8) . . ?
C9 C8 C7 119.4(9) . . ?
N2 C7 C8 114.1(7) . . ?
N2 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C16 C15 N3 121.2(8) . . ?
C16 C15 C20 120.4(8) . . ?
C20 C15 N3 118.1(8) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(10) . . ?
C17 C16 H16 120.4 . . ?
C15 C20 N4 117.0(8) . . ?
C19 C20 N4 122.3(8) . . ?
C19 C20 C15 120.7(9) . . ?
C5 C6 N2 119.5(9) . . ?
C1 C6 N2 119.6(9) . . ?
C1 C6 C5 120.9(10) . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.7(8) . . ?
C9 C10 H10 119.6 . . ?
C22 C27 C26 120.2(9) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C23 C24 C25 120.3(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C8 C13 H13 119.6 . . ?
C8 C13 C12 120.8(8) . . ?
C12 C13 H13 119.6 . . ?
C11 C12 C13 119.6(9) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C76 C71 N11 118.6(8) . . ?
C72 C71 N11 121.5(8) . . ?
C72 C71 C76 119.8(9) . . ?
C41 C36 C35 117.9(9) . . ?
C37 C36 C41 119.5(9) . . ?
C37 C36 C35 122.6(9) . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C18 118.7(9) . . ?
C18 C19 H19 120.6 . . ?
C8 C9 C10 119.4(9) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C78 C83 H83 119.4 . . ?
C82 C83 C78 121.2(8) . . ?
C82 C83 H83 119.4 . . ?
C29 C30 H30 121.2 . . ?
C31 C30 C29 117.7(10) . . ?
C31 C30 H30 121.2 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.1(9) . . ?
C80 C79 H79 119.9 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.2(9) . . ?
C73 C72 H72 119.9 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.2(9) . . ?
Pd4 N8 H8 107.3 . . ?
C48 N8 Pd4 103.7(6) . . ?
C48 N8 H8 107.3 . . ?
C48 N8 C49 113.7(8) . . ?
C49 N8 Pd4 116.9(7) . . ?
C49 N8 H8 107.3 . . ?
C40 C39 C42 118.9(9) . . ?
C38 C39 C40 118.6(9) . . ?
C38 C39 C42 122.4(11) . . ?
N12 C77 C78 111.7(7) . . ?
N12 C77 H77A 109.3 . . ?
N12 C77 H77B 109.3 . . ?
C78 C77 H77A 109.3 . . ?
C78 C77 H77B 109.3 . . ?
H77A C77 H77B 107.9 . . ?
C79 C80 H80 118.9 . . ?
C81 C80 C79 122.1(9) . . ?
C81 C80 H80 118.9 . . ?
C80 C81 C82 116.9(9) . . ?
C80 C81 C84 121.1(9) . . ?
C82 C81 C84 122.0(10) . . ?
N5 C28 C25 110.7(7) . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.6(9) . . ?
C17 C18 H18 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(10) . . ?
C18 C17 H17 119.9 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(11) . . ?
C32 C31 H31 120.0 . . ?
C39 C38 H38 119.5 . . ?
C39 C38 C37 120.9(11) . . ?
C37 C38 H38 119.5 . . ?
C83 C82 C81 122.2(9) . . ?
C83 C82 H82 118.9 . . ?
C81 C82 H82 118.9 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.1(10) . . ?
C40 C41 H41 120.0 . . ?
C36 C37 C38 120.6(10) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
N6 C35 H35A 108.6 . . ?
N6 C35 H35B 108.6 . . ?
C36 C35 N6 114.8(7) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.5 . . ?
C75 C74 H74 120.6 . . ?
C75 C74 C73 118.8(10) . . ?
C73 C74 H74 120.6 . . ?
N3 C14 C11 111.7(7) . . ?
N3 C14 H14A 109.3 . . ?
N3 C14 H14B 109.3 . . ?
C11 C14 H14A 109.3 . . ?
C11 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
N7 C84 C81 111.3(8) . . ?
N7 C84 H84A 109.4 . . ?
N7 C84 H84B 109.4 . . ?
C81 C84 H84A 109.4 . . ?
C81 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
N11 C70 H70A 109.4 . . ?
N11 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C67 C70 N11 111.1(7) . . ?
C67 C70 H70A 109.4 . . ?
C67 C70 H70B 109.4 . . ?
C34 C33 H33 123.0 . . ?
C34 C33 C32 114.0(11) . . ?
C32 C33 H33 123.0 . . ?
C68 C67 C70 120.7(11) . . ?
C66 C67 C70 120.5(11) . . ?
C66 C67 C68 118.8(12) . . ?
C6 C5 H5A 121.4 . . ?
C4 C5 C6 117.2(11) . . ?
C4 C5 H5A 121.4 . . ?
C6 C1 N1 117.8(9) . . ?
C6 C1 C2 120.3(10) . . ?
C2 C1 N1 121.7(10) . . ?
C66 C65 H65 120.7 . . ?
C64 C65 H65 120.7 . . ?
C64 C65 C66 118.7(12) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 C67 121.1(13) . . ?
C69 C68 H68 119.4 . . ?
C67 C66 C65 120.3(12) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C72 C73 C74 120.0(10) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C65 C64 C63 119.6(14) . . ?
C69 C64 C65 120.6(13) . . ?
C69 C64 C63 119.8(14) . . ?
C31 C32 C33 123.2(12) . . ?
C31 C32 H32 118.4 . . ?
C33 C32 H32 118.4 . . ?
N1 C42 C39 110.9(8) . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C5 C4 H4A 119.2 . . ?
C5 C4 C3 121.6(12) . . ?
C3 C4 H4A 119.2 . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 C1 118.6(12) . . ?
C3 C2 H2A 120.7 . . ?
Pd5 N10 H10A 108.2 . . ?
C63 N10 Pd5 109.6(8) . . ?
C63 N10 H10A 108.2 . . ?
C62 N10 Pd5 108.7(11) . . ?
C62 N10 H10A 108.2 . . ?
C62 N10 C63 113.7(11) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 C4 121.1(13) . . ?
C2 C3 H3A 119.4 . . ?
C68 C69 H69 119.8 . . ?
C64 C69 C68 120.5(13) . . ?
C64 C69 H69 119.8 . . ?
N8 C49 H49A 108.9 . . ?
N8 C49 H49B 108.9 . . ?
N8 C49 C50 113.4(10) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
Pd5 N9 H9A 105.1 . . ?
C57 N9 Pd5 109.7(15) . . ?
C57 N9 H9A 105.1 . . ?
C56 N9 Pd5 117.7(11) . . ?
C56 N9 H9A 105.1 . . ?
C56 N9 C57 112.8(16) . . ?
C50 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C50 121.9(13) . . ?
C55 C50 C49 121.1(11) . . ?
C51 C50 C49 121.0(12) . . ?
C51 C50 C55 117.8(13) . . ?
C64 C63 N10 113.7(11) . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
N10 C63 H63A 108.8 . . ?
N10 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C51 C52 H52 118.6 . . ?
C51 C52 C53 122.8(14) . . ?
C53 C52 H52 118.6 . . ?
C50 C51 C52 121.4(14) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C62 C61 H61 122.5 . . ?
C60 C61 H61 122.5 . . ?
C60 C61 C62 115(2) . . ?
C52 C53 C54 115.9(13) . . ?
C52 C53 C56 121.8(15) . . ?
C54 C53 C56 122.2(16) . . ?
C61 C62 N10 119.5(19) . . ?
C57 C62 N10 115.6(15) . . ?
C57 C62 C61 124.9(18) . . ?
C62 C57 N9 116.3(18) . . ?
C62 C57 C58 118.0(19) . . ?
C58 C57 N9 125(2) . . ?
C61 C60 H60 119.6 . . ?
C61 C60 C59 120.8(19) . . ?
C59 C60 H60 119.6 . . ?
C55 C54 C53 120.0(15) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
N9 C56 H56A 109.5 . . ?
N9 C56 H56B 109.5 . . ?
C53 C56 N9 110.8(15) . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
O2G C16G H16A 109.2 . . ?
O2G C16G H16B 109.2 . . ?
O2G C16G C17G 112.2(18) . . ?
H16A C16G H16B 107.9 . . ?
C17G C16G H16A 109.2 . . ?
C17G C16G H16B 109.2 . . ?
C60 C59 H59 119.2 . . ?
C58 C59 C60 122(2) . . ?
C58 C59 H59 119.2 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119(2) . . ?
C59 C58 H58 120.3 . . ?
C16G C17G H17G 114.8 . . ?
C18G C17G C16G 130(2) . . ?
C18G C17G H17G 114.8 . . ?
H20A C20G H20B 108.9 . . ?
C18G C20G H20A 110.8 . . ?
C18G C20G H20B 110.8 . . ?
C18G C20G C21G 105(2) . . ?
C21G C20G H20A 110.8 . . ?
C21G C20G H20B 110.8 . . ?
C17G C18G C20G 121.6(18) . . ?
C17G C18G C19G 118.8(18) . . ?
C20G C18G C19G 120(2) . . ?
C18G C19G H19A 109.5 . . ?
C18G C19G H19B 109.5 . . ?
C18G C19G H19C 109.5 . . ?
H19A C19G H19B 109.5 . . ?
H19A C19G H19C 109.5 . . ?
H19B C19G H19C 109.5 . . ?
O1G C1G H1GA 110.4 . . ?
O1G C1G H1GB 110.4 . . ?
O1G C1G C2G 107(3) . . ?
H1GA C1G H1GB 108.6 . . ?
C2G C1G H1GA 110.4 . . ?
C2G C1G H1GB 110.4 . . ?
H5GA C5G H5GB 106.6 . . ?
C3G C5G H5GA 106.6 . . ?
C3G C5G H5GB 106.6 . . ?
C6G C5G H5GA 106.6 . . ?
C6G C5G H5GB 106.6 . . ?
C6G C5G C3G 123(4) . . ?
C1G C2G H2G 116.4 . . ?
C3G C2G C1G 127(4) . . ?
C3G C2G H2G 116.4 . . ?
C5G C3G C4G 118(4) . . ?
C2G C3G C5G 117(3) . . ?
C2G C3G C4G 124(4) . . ?
C3G C4G H4GA 109.5 . . ?
C3G C4G H4GB 109.5 . . ?
C3G C4G H4GC 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
C5G C6G H6GA 113.5 . . ?
C5G C6G H6GB 113.5 . . ?
C5G C6G C7G 91(4) . . ?
H6GA C6G H6GB 110.8 . . ?
C7G C6G H6GA 113.5 . . ?
C7G C6G H6GB 113.5 . . ?
C10G C8G C9G 118(3) . . ?
C7G C8G C10G 122(2) . . ?
C7G C8G C9G 120(2) . . ?
C8G C10G H10B 110.2 . . ?
C8G C10G H10C 110.2 . . ?
C8G C10G C11G 107.6(16) . . ?
H10B C10G H10C 108.5 . . ?
C11G C10G H10B 110.2 . . ?
C11G C10G H10C 110.2 . . ?
C6G C7G H7G 119.7 . . ?
C8G C7G C6G 121(2) . . ?
C8G C7G H7G 119.7 . . ?
C10G C11G H11A 109.9 . . ?
C10G C11G H11B 109.9 . . ?
C10G C11G C12G 108.9(18) . . ?
H11A C11G H11B 108.3 . . ?
C12G C11G H11A 109.9 . . ?
C12G C11G H11B 109.9 . . ?
C8G C9G H9GA 109.5 . . ?
C8G C9G H9GB 109.5 . . ?
C8G C9G H9GC 109.5 . . ?
H9GA C9G H9GB 109.5 . . ?
H9GA C9G H9GC 109.5 . . ?
H9GB C9G H9GC 109.5 . . ?
C11G C12G H12G 120.6 . . ?
C13G C12G C11G 119(2) . . ?
C13G C12G H12G 120.6 . . ?
C12G C13G C14G 123(2) . . ?
C12G C13G C15G 120(2) . . ?
C14G C13G C15G 117(4) . . ?
C13G C14G H14C 109.5 . . ?
C13G C14G H14D 109.5 . . ?
C13G C14G H14E 109.5 . . ?
H14C C14G H14D 109.5 . . ?
H14C C14G H14E 109.5 . . ?
H14D C14G H14E 109.5 . . ?
C13G C15G H15A 109.5 . . ?
C13G C15G H15B 109.5 . . ?
C13G C15G H15C 109.5 . . ?
H15A C15G H15B 109.5 . . ?
H15A C15G H15C 109.5 . . ?
H15B C15G H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd2 N4 C21 C22 170.0(6) . . . . ?
Pd2 N4 C20 C15 21.9(8) . . . . ?
Pd2 N4 C20 C19 -158.7(7) . . . . ?
Pd2 N3 C15 C16 166.2(7) . . . . ?
Pd2 N3 C15 C20 -7.6(9) . . . . ?
Pd2 N3 C14 C11 54.7(9) . . . . ?
Pd3 N5 C29 C34 -4.1(9) . . . . ?
Pd3 N5 C29 C30 171.2(6) . . . . ?
Pd3 N5 C28 C25 51.1(10) . . . . ?
Pd3 N6 C35 C36 161.1(7) . . . . ?
Pd6 N12 C76 C75 -162.4(8) . . . . ?
Pd6 N12 C76 C71 17.6(10) . . . . ?
Pd6 N12 C77 C78 174.4(6) . . . . ?
Pd6 N11 C71 C76 -9.2(11) . . . . ?
Pd6 N11 C71 C72 168.0(8) . . . . ?
Pd6 N11 C70 C67 47.8(10) . . . . ?
Pd1 N2 C7 C8 174.2(7) . . . . ?
Pd1 N2 C6 C5 -164.0(7) . . . . ?
Pd1 N2 C6 C1 17.3(10) . . . . ?
Pd1 N1 C1 C6 -4.4(11) . . . . ?
Pd1 N1 C1 C2 169.8(9) . . . . ?
Pd1 N1 C42 C39 47.4(11) . . . . ?
Pd4 N7 C84 C81 -67.1(11) . . . . ?
Pd4 N8 C49 C50 -65.4(11) . . . . ?
Pd5 N10 C63 C64 -179.0(11) . . . . ?
Pd5 N10 C62 C61 -159.5(11) . . . . ?
Pd5 N10 C62 C57 20.4(16) . . . . ?
Pd5 N9 C57 C62 -6.5(18) . . . . ?
Pd5 N9 C57 C58 161.5(18) . . . . ?
Pd5 N9 C56 C53 43.3(18) . . . . ?
N4 C21 C22 C23 93.9(9) . . . . ?
N4 C21 C22 C27 -81.6(10) . . . . ?
N4 C20 C19 C18 -178.3(8) . . . . ?
N2 C6 C5 C4 -178.0(10) . . . . ?
N2 C6 C1 N1 -9.1(13) . . . . ?
N2 C6 C1 C2 176.7(10) . . . . ?
N12 C76 C71 N11 -5.8(13) . . . . ?
N12 C76 C71 C72 176.9(9) . . . . ?
N5 C29 C30 C31 -175.2(8) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C48 C43 N7 Pd4 16.5(7) . . . . ?
C48 C43 N7 C84 -118.1(7) . . . . ?
C48 N8 C49 C50 173.7(9) . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C43 C48 N8 Pd4 -17.3(7) . . . . ?
C43 C48 N8 C49 110.7(9) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 N7 C84 C81 63.2(11) . . . . ?
C44 C43 N7 Pd4 -164.3(4) . . . . ?
C44 C43 N7 C84 61.1(9) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C47 C48 C43 C44 0.0 . . . . ?
C47 C48 C43 N7 179.3(7) . . . . ?
C47 C48 N8 Pd4 164.6(4) . . . . ?
C47 C48 N8 C49 -67.3(9) . . . . ?
C34 N6 C35 C36 -78.9(10) . . . . ?
C34 C29 C30 C31 0.3(12) . . . . ?
C34 C33 C32 C31 -1.1(16) . . . . ?
N6 C34 C29 N5 -7.7(10) . . . . ?
N6 C34 C29 C30 176.9(7) . . . . ?
N6 C34 C33 C32 -176.5(8) . . . . ?
N11 C71 C72 C73 -174.9(10) . . . . ?
N11 C70 C67 C68 -88.8(11) . . . . ?
N11 C70 C67 C66 94.7(11) . . . . ?
N3 C15 C16 C17 -172.4(8) . . . . ?
N3 C15 C20 N4 -9.8(11) . . . . ?
N3 C15 C20 C19 170.8(7) . . . . ?
N7 C43 C44 C45 -179.2(8) . . . . ?
N1 C1 C2 C3 -175.1(11) . . . . ?
C75 C76 C71 N11 174.1(9) . . . . ?
C75 C76 C71 C72 -3.2(15) . . . . ?
C75 C74 C73 C72 1.8(16) . . . . ?
C78 C83 C82 C81 0.4(15) . . . . ?
C78 C79 C80 C81 2.2(16) . . . . ?
C21 N4 C20 C15 -104.4(8) . . . . ?
C21 N4 C20 C19 74.9(10) . . . . ?
C21 C22 C23 C24 -176.6(8) . . . . ?
C21 C22 C27 C26 178.7(8) . . . . ?
C22 C23 C24 C25 -0.9(13) . . . . ?
C23 C22 C27 C26 3.1(12) . . . . ?
C76 N12 C77 C78 -64.8(9) . . . . ?
C76 C75 C74 C73 -2.7(15) . . . . ?
C76 C71 C72 C73 2.3(16) . . . . ?
C26 C25 C24 C23 0.9(13) . . . . ?
C26 C25 C28 N5 -103.6(10) . . . . ?
C25 C26 C27 C22 -3.2(13) . . . . ?
C11 C10 C9 C8 0.9(14) . . . . ?
C29 N5 C28 C25 -77.2(10) . . . . ?
C29 C34 N6 Pd3 15.5(8) . . . . ?
C29 C34 N6 C35 -104.7(8) . . . . ?
C29 C34 C33 C32 2.1(14) . . . . ?
C29 C30 C31 C32 0.6(15) . . . . ?
C8 C13 C12 C11 -1.7(14) . . . . ?
C7 N2 C6 C5 73.4(11) . . . . ?
C7 N2 C6 C1 -105.3(10) . . . . ?
C7 C8 C13 C12 -176.5(9) . . . . ?
C7 C8 C9 C10 177.0(9) . . . . ?
C15 N3 C14 C11 -71.3(10) . . . . ?
C15 C16 C17 C18 2.5(14) . . . . ?
C15 C20 C19 C18 1.1(12) . . . . ?
C16 C15 C20 N4 176.3(7) . . . . ?
C16 C15 C20 C19 -3.0(12) . . . . ?
C20 N4 C21 C22 -66.8(9) . . . . ?
C20 C15 C16 C17 1.2(13) . . . . ?
C20 C19 C18 C17 2.7(13) . . . . ?
C6 N2 C7 C8 -65.0(11) . . . . ?
C6 C5 C4 C3 3.7(18) . . . . ?
C6 C1 C2 C3 -1.0(18) . . . . ?
C10 C11 C12 C13 1.9(14) . . . . ?
C10 C11 C14 N3 -94.4(10) . . . . ?
C27 C22 C23 C24 -1.1(12) . . . . ?
C27 C26 C25 C24 1.2(13) . . . . ?
C27 C26 C25 C28 -179.1(8) . . . . ?
C24 C25 C28 N5 76.1(11) . . . . ?
C13 C8 C7 N2 100.7(10) . . . . ?
C13 C8 C9 C10 -0.7(14) . . . . ?
C12 C11 C10 C9 -1.5(14) . . . . ?
C12 C11 C14 N3 86.5(10) . . . . ?
C71 N11 C70 C67 -76.6(11) . . . . ?
C71 C72 C73 C74 -1.7(17) . . . . ?
C19 C18 C17 C16 -4.5(14) . . . . ?
C9 C8 C7 N2 -77.0(12) . . . . ?
C9 C8 C13 C12 1.2(14) . . . . ?
C83 C78 C79 C80 -1.8(14) . . . . ?
C83 C78 C77 N12 101.2(10) . . . . ?
C30 C31 C32 C33 -0.1(17) . . . . ?
C79 C78 C83 C82 0.6(14) . . . . ?
C79 C78 C77 N12 -78.0(10) . . . . ?
C79 C80 C81 C82 -1.2(15) . . . . ?
C79 C80 C81 C84 178.6(9) . . . . ?
C40 C39 C38 C37 3.2(15) . . . . ?
C40 C39 C42 N1 -89.3(11) . . . . ?
N8 C48 C43 C44 -178.0(7) . . . . ?
N8 C48 C43 N7 1.3(8) . . . . ?
N8 C48 C47 C46 178.1(7) . . . . ?
N8 C49 C50 C55 98.8(15) . . . . ?
N8 C49 C50 C51 -78.5(16) . . . . ?
C39 C40 C41 C36 0.0(14) . . . . ?
C39 C38 C37 C36 -2.5(15) . . . . ?
C77 N12 C76 C75 75.9(11) . . . . ?
C77 N12 C76 C71 -104.1(9) . . . . ?
C77 C78 C83 C82 -178.6(9) . . . . ?
C77 C78 C79 C80 177.4(9) . . . . ?
C80 C81 C82 C83 -0.1(15) . . . . ?
C80 C81 C84 N7 -86.7(12) . . . . ?
C28 N5 C29 C34 128.6(8) . . . . ?
C28 N5 C29 C30 -56.1(10) . . . . ?
C28 C25 C24 C23 -178.8(8) . . . . ?
C38 C39 C42 N1 89.7(12) . . . . ?
C82 C81 C84 N7 93.1(12) . . . . ?
C41 C36 C37 C38 0.4(14) . . . . ?
C41 C36 C35 N6 -82.4(11) . . . . ?
C41 C40 C39 C38 -2.0(14) . . . . ?
C41 C40 C39 C42 177.0(9) . . . . ?
C37 C36 C41 C40 0.8(14) . . . . ?
C37 C36 C35 N6 100.5(11) . . . . ?
C35 C36 C41 C40 -176.4(8) . . . . ?
C35 C36 C37 C38 177.5(9) . . . . ?
C74 C75 C76 N12 -176.6(9) . . . . ?
C74 C75 C76 C71 3.4(15) . . . . ?
C14 N3 C15 C16 -63.9(10) . . . . ?
C14 N3 C15 C20 122.3(8) . . . . ?
C14 C11 C10 C9 179.4(8) . . . . ?
C14 C11 C12 C13 -179.0(8) . . . . ?
C84 C81 C82 C83 -179.9(9) . . . . ?
C70 N11 C71 C76 118.8(10) . . . . ?
C70 N11 C71 C72 -64.0(12) . . . . ?
C70 C67 C68 C69 -178.1(10) . . . . ?
C70 C67 C66 C65 178.2(9) . . . . ?
C33 C34 N6 Pd3 -165.8(7) . . . . ?
C33 C34 N6 C35 74.0(9) . . . . ?
C33 C34 C29 N5 173.7(8) . . . . ?
C33 C34 C29 C30 -1.7(13) . . . . ?
C67 C68 C69 C64 0.5(17) . . . . ?
C5 C6 C1 N1 172.3(9) . . . . ?
C5 C6 C1 C2 -2.0(16) . . . . ?
C5 C4 C3 C2 -7(2) . . . . ?
C1 N1 C42 C39 -78.4(12) . . . . ?
C1 C6 C5 C4 0.7(15) . . . . ?
C1 C2 C3 C4 5(2) . . . . ?
C65 C64 C69 C68 0.4(18) . . . . ?
C65 C64 C63 N10 90.9(15) . . . . ?
C68 C67 C66 C65 1.7(14) . . . . ?
C66 C67 C68 C69 -1.6(15) . . . . ?
C66 C65 C64 C69 -0.3(17) . . . . ?
C66 C65 C64 C63 -178.2(10) . . . . ?
C64 C65 C66 C67 -0.8(15) . . . . ?
O2G C16G C17G C18G 133(2) . . . . ?
C42 N1 C1 C6 125.3(10) . . . . ?
C42 N1 C1 C2 -60.5(13) . . . . ?
C42 C39 C38 C37 -175.7(9) . . . . ?
N10 C62 C57 N9 -9(2) . . . . ?
N10 C62 C57 C58 -178.1(15) . . . . ?
C69 C64 C63 N10 -87.0(17) . . . . ?
C49 C50 C51 C52 -179.3(14) . . . . ?
N9 C57 C58 C59 -173(2) . . . . ?
C55 C50 C51 C52 3(2) . . . . ?
C50 C55 C54 C53 0(2) . . . . ?
C63 C64 C69 C68 178.3(11) . . . . ?
C63 N10 C62 C61 78.2(18) . . . . ?
C63 N10 C62 C57 -101.9(16) . . . . ?
C52 C53 C54 C55 3(3) . . . . ?
C52 C53 C56 N9 -87(2) . . . . ?
C51 C52 C53 C54 -3(3) . . . . ?
C51 C52 C53 C56 177.9(18) . . . . ?
C61 C62 C57 N9 170.6(13) . . . . ?
C61 C62 C57 C58 2(3) . . . . ?
C61 C60 C59 C58 -5(4) . . . . ?
C53 C52 C51 C50 0(3) . . . . ?
C62 N10 C63 C64 -57(2) . . . . ?
C62 C61 C60 C59 2(3) . . . . ?
C62 C57 C58 C59 -5(3) . . . . ?
C57 N9 C56 C53 -86.1(19) . . . . ?
C60 C61 C62 N10 179.5(14) . . . . ?
C60 C61 C62 C57 0(2) . . . . ?
C60 C59 C58 C57 7(4) . . . . ?
C54 C55 C50 C49 179.3(14) . . . . ?
C54 C55 C50 C51 -3(2) . . . . ?
C54 C53 C56 N9 94(2) . . . . ?
C56 N9 C57 C62 126.9(18) . . . . ?
C56 N9 C57 C58 -65(2) . . . . ?
C56 C53 C54 C55 -177.9(17) . . . . ?
C16G C17G C18G C20G -178(2) . . . . ?
C16G C17G C18G C19G 4(3) . . . . ?
C21G C20G C18G C17G -109(3) . . . . ?
C21G C20G C18G C19G 69(3) . . . . ?
O1G C1G C2G C3G 131(5) . . . . ?
C1G C2G C3G C5G -168(4) . . . . ?
C1G C2G C3G C4G -2(8) . . . . ?
C5G C6G C7G C8G 124(5) . . . . ?
C3G C5G C6G C7G 66(5) . . . . ?
C6G C5G C3G C2G -133(5) . . . . ?
C6G C5G C3G C4G 59(7) . . . . ?
C8G C10G C11G C12G 51(4) . . . . ?
C10G C8G C7G C6G -6(7) . . . . ?
C10G C11G C12G C13G -129(3) . . . . ?
C7G C8G C10G C11G 93(5) . . . . ?
C11G C12G C13G C14G -179.0(16) . . . . ?
C11G C12G C13G C15G 2(2) . . . . ?
C9G C8G C10G C11G -83(4) . . . . ?
C9G C8G C7G C6G 170(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.624
